Chemoinformaics analysis of 2-methyl-1,3,6-trihydroxy-9,10-anthraquinone


Molecular Weight 620.56 nRot 6
Heavy Atom Molecular Weight 588.304 nRig 31
Exact Molecular Weight 620.174 nRing 5
Solubility: LogS -3.581 nHRing 2
Solubility: LogP 0.998 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 81.7974
nHD 7 BPOL 43.3866
QED 0.16
Synth 4.759
Natural Product Likeliness 2.115
NR-PPAR-gamma 0.841
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.367
Pgp-sub 0.995
HIA 0.969
CACO-2 -6.266
MDCK 0.0000552
BBB 0.115
PPB 0.820378
VDSS 0.504
FU 0.133314
CYP1A2-inh 0.009
CYP1A2-sub 0.026
CYP2c19-inh 0.011
CYP2c19-sub 0.053
CYP2c9-inh 0.002
CYP2c9-sub 0.103
CYP2d6-inh 0.013
CYP2d6-sub 0.127
CYP3a4-inh 0.03
CYP3a4-sub 0.07
CL 1.995
T12 0.162
hERG 0.011
Ames 0.847
ROA 0.042
SkinSen 0.01
Carcinogencity 0.815
EI 0.011
Respiratory 0.007
NR-Aromatase 0.784
Antiviral Yes
Prediction 0.851188